[(1R,4aR,5S,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoate

C36H60O5 — CID 162906280

IUPAC[(1R,4aR,5S,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoate
SMILESC=C1CC[C@H]2[C@](C)(COC(=O)C[C@@H](C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)O)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC
InChIInChI=1S/C36H60O5/c1-25(22-31(37)40-9)12-15-28-27(3)14-17-30-34(6,19-11-20-35(28,30)7)24-41-32(38)23-26(2)13-16-29-33(4,5)18-10-21-36(29,8)39/h22,26,28-30,39H,3,10-21,23-24H2,1-2,4-9H3/b25-22+/t26-,28-,29+,30-,34-,35+,36+/m0/s1
InChIKeyDRUXKTIMBHAQLX-ZXAFLSANSA-N
MW572.87 g/mol
LogP8.59
Rot. Bonds11

About [(1R,4aR,5S,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoate

[(1R,4aR,5S,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoate (PubChem CID 162906280) has the molecular formula C36H60O5 and a molecular weight of 572.87 g/mol. Its IUPAC name is [(1R,4aR,5S,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoate.

Molecular Properties

Compound Name[(1R,4aR,5S,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoate
PubChem CID162906280
Molecular FormulaC36H60O5
Molecular Weight572.87 g/mol
Exact Mass572.44
IUPAC Name[(1R,4aR,5S,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoate
SMILESC=C1CC[C@H]2[C@](C)(COC(=O)C[C@@H](C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)O)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC
InChIInChI=1S/C36H60O5/c1-25(22-31(37)40-9)12-15-28-27(3)14-17-30-34(6,19-11-20-35(28,30)7)24-41-32(38)23-26(2)13-16-29-33(4,5)18-10-21-36(29,8)39/h22,26,28-30,39H,3,10-21,23-24H2,1-2,4-9H3/b25-22+/t26-,28-,29+,30-,34-,35+,36+/m0/s1
InChIKeyDRUXKTIMBHAQLX-ZXAFLSANSA-N
XLogP8.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.87
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,4aR,5S,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoate with MolForge

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Related Compounds

4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate
CID 163030775
(3R)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
CID 163058384
methyl (3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 162973414
(3R)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-2,5,8a-trimethyl-5-(3-methylbut-2-enoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
CID 163017775
(3S)-5-[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
CID 101289597
(E)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
CID 15558527
(3R)-5-[(1R,4aS,5R,8aS)-5-formyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
CID 162968448
methyl 5-(6,8a-dimethyl-2,5-dimethylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoate
CID 163040374
methyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
CID 11407076
4-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 101282025
methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methylpent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10903245
(E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enal
CID 14165625

Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,5S,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoate?
The IUPAC name of [(1R,4aR,5S,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoate (CID 162906280) is [(1R,4aR,5S,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoate.
What is the SMILES notation for [(1R,4aR,5S,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoate?
The canonical SMILES for [(1R,4aR,5S,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoate is C=C1CC[C@H]2[C@](C)(COC(=O)C[C@@H](C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)O)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC.
What is the InChIKey of [(1R,4aR,5S,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoate?
The InChIKey is DRUXKTIMBHAQLX-ZXAFLSANSA-N. The full InChI is InChI=1S/C36H60O5/c1-25(22-31(37)40-9)12-15-28-27(3)14-17-30-34(6,19-11-20-35(28,30)7)24-41-32(38)23-26(2)13-16-29-33(4,5)18-10-21-36(29,8)39/h22,26,28-30,39H,3,10-21,23-24H2,1-2,4-9H3/b25-22+/t26-,28-,29+,30-,34-,35+,36+/m0/s1.
What are the key properties of [(1R,4aR,5S,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoate?
[(1R,4aR,5S,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoate has a molecular weight of 572.87 g/mol, XLogP of 8.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,5S,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoate is sourced from PubChem (CID 162906280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).